[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone

C26H29ClN4O2S — CID 42754477

IUPAC[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)cc2)CC(C)O1
InChIInChI=1S/C26H29ClN4O2S/c1-18-14-31(15-19(2)33-18)25(32)22-11-9-21(10-12-22)17-34-26-28-23(27)13-24(29-26)30(3)16-20-7-5-4-6-8-20/h4-13,18-19H,14-17H2,1-3H3
InChIKeyJPALLWACSLPHRP-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.31
Rot. Bonds7

About [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone

[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 42754477) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID42754477
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)cc2)CC(C)O1
InChIInChI=1S/C26H29ClN4O2S/c1-18-14-31(15-19(2)33-18)25(32)22-11-9-21(10-12-22)17-34-26-28-23(27)13-24(29-26)30(3)16-20-7-5-4-6-8-20/h4-13,18-19H,14-17H2,1-3H3
InChIKeyJPALLWACSLPHRP-UHFFFAOYSA-N
XLogP5.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone with MolForge

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42660493
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42754473
[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5131755
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
(2,6-dimethylmorpholin-4-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112759878
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4664451
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
CID 42754047
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 42754477) is [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)cc2)CC(C)O1.
What is the InChIKey of [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is JPALLWACSLPHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-18-14-31(15-19(2)33-18)25(32)22-11-9-21(10-12-22)17-34-26-28-23(27)13-24(29-26)30(3)16-20-7-5-4-6-8-20/h4-13,18-19H,14-17H2,1-3H3.
What are the key properties of [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 497.06 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 42754477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).